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| SMILES: | O(C(=O)C1C(C)(C)C1\C=C(/C(OC)=O)\C)C1CC(=O)C(C\C=C\C(O)CO)=C 1C |
| InChI: | InChI=1/C22H30O7/c1-12(20(26)28-5)9-16-19(22(16,3)4)21(27)29-18-10-17(25)15(13(18)2)8-6-7-14(24)11-23/h6-7,9,14,16,18-19,23-24H,8,10-11H2,1-5H3/b7-6+,12-9-/t14-,16-,18+,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=85.6935 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.475 g/mol | logS: -2.70079 | SlogP: 1.8785 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0662384 | Sterimol/B1: 2.11339 | Sterimol/B2: 5.45496 | Sterimol/B3: 5.81533 | |||
| Sterimol/B4: 6.72825 | Sterimol/L: 20.3569 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 736.486 | Positive charged surface: 526.407 | Negative charged surface: 210.079 | Volume: 400.25 | |||
| Hydrophobic surface: 548.851 | Hydrophilic surface: 187.635 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.